On Thu, Jun 16, 2016, Odin Zeus wrote:
> I want to do a QMMM study.Is it necessary to do a MD simulation steps
> like minimization, equilibrating system, ... and production run before
> starting the QMMM studies?
No: you still need to do minimization, equilibration, etc, but you can use
the QM/MM Hamiltonian for that if you wish.
I recommend, however, keeping the solute (organic molecule) fixed during
an initial equilibration of the water. For that step, there is no point
in using QM/MM: it will be much faster to use MM alone, and the results should
be nearly the same (since the solute is not moving).
...hope this helps...dac
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Received on Thu Jun 16 2016 - 06:30:02 PDT
